N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide

C13H9F3N4O — CID 115911270

IUPACN-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H9F3N4O/c1-7-10(6-18-20-7)12(21)19-11-3-2-9(13(14,15)16)4-8(11)5-17/h2-4,6H,1H3,(H,18,20)(H,19,21)
InChIKeyLQTDQASYAIAQAE-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.86
Rot. Bonds2

About N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide

N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 115911270) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID115911270
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC NameN-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H9F3N4O/c1-7-10(6-18-20-7)12(21)19-11-3-2-9(13(14,15)16)4-8(11)5-17/h2-4,6H,1H3,(H,18,20)(H,19,21)
InChIKeyLQTDQASYAIAQAE-UHFFFAOYSA-N
XLogP2.86
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 103117861
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103510962
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
N-[2-cyano-4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 115911287
methyl 3-methyl-4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]benzoate
CID 63997003
3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 115910932
2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
CID 115911190

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide (CID 115911270) is N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is LQTDQASYAIAQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c1-7-10(6-18-20-7)12(21)19-11-3-2-9(13(14,15)16)4-8(11)5-17/h2-4,6H,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 294.24 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 115911270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).